ethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate

C11H10F3NO3 — CID 165166476

IUPACethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate
SMILESCCOC(=O)CC(=O)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO3/c1-2-18-10(17)4-9(16)7-3-8(6-15-5-7)11(12,13)14/h3,5-6H,2,4H2,1H3
InChIKeyMEVUHNLIKSTUEU-UHFFFAOYSA-N
MW261.20 g/mol
LogP2.24
Rot. Bonds4

About ethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate

ethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate (PubChem CID 165166476) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is ethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate
PubChem CID165166476
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Nameethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate
SMILESCCOC(=O)CC(=O)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO3/c1-2-18-10(17)4-9(16)7-3-8(6-15-5-7)11(12,13)14/h3,5-6H,2,4H2,1H3
InChIKeyMEVUHNLIKSTUEU-UHFFFAOYSA-N
XLogP2.24
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate
CID 2763056
ethyl 3-(5-methyl-3-pyridinyl)-3-oxopropanoate
CID 142316844
ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096484
ethyl 2-[(5-bromopyridine-3-carbonyl)amino]acetate
CID 3136484
ethyl 4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]butanoate
CID 68841546
ethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate
CID 22925068
ethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate
CID 178133501
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
ethyl 3-oxo-3-quinolin-3-ylpropanoate
CID 22925293
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
2-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
CID 174382353
ethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate
CID 171030486

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate?
The IUPAC name of ethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate (CID 165166476) is ethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate is CCOC(=O)CC(=O)c1cncc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate?
The InChIKey is MEVUHNLIKSTUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-2-18-10(17)4-9(16)7-3-8(6-15-5-7)11(12,13)14/h3,5-6H,2,4H2,1H3.
What are the key properties of ethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate?
ethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate has a molecular weight of 261.20 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate is sourced from PubChem (CID 165166476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).